In Silico Virtual Screening Studies Using Molecular Docking of Isoflavonoid Compounds as Potential Antimalarials on the Plasmodium Falciparum Dihydroorotate Dehydrogenase (PfDHODH) Enzyme

Semuel Sandy

2023

Abstract

Malaria remains a health problem in Indonesia, leading to an increase in morbidity and mortality. The use of antimalarial drugs has been reported to result in cases of resistance in several Plasmodium spp. Therefore, there is a need for the discovery and development of new drugs to address the broader impact of drug resistance. The aim of this study is to screen flavonoid compounds from plants that have the potential to be developed as antimalarial agents. Virtual screening method is employed using flavonoid compounds obtained from secondary metabolites database server (http://pscdb.appsbio.utalca.cl/viewIndex/index.php). The chemical structures of the flavonoid compounds are then prepared and optimized. The macromolecule used in the docking simulation is the Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme, which plays a role in the synthesis of pyrimidine and purine in the parasite's DNA. The protein structure preparation and optimization are performed with 3D protonation using the AMBER10HT force field in the MOE 2015 application. Docking simulations are carried out using the London scoring system (dG) and the results are visualized in two dimensions using the MOE 2015 application. The goal of this study is to identify potential flavonoid compounds from plants that can be further developed as raw materials for antimalarial drugs. The screening results of molecular docking of isoflavonoid compounds against the PfDHODH enzyme yielded seven compounds: Retonone, Retononone, Degueline, 12a-hydroxyrotanenone, Toxicarol, Tephrosin, and Cristacarpin. These isoflavonoid compounds have lower docking scores than the native ligand 2EN603.

Paper Citation

in Harvard Style

Sandy S. (2023). In Silico Virtual Screening Studies Using Molecular Docking of Isoflavonoid Compounds as Potential Antimalarials on the Plasmodium Falciparum Dihydroorotate Dehydrogenase (PfDHODH) Enzyme. In Proceedings of the 1st International Conference on Medical Science and Health - Volume 1: ICOMESH; ISBN 978-989-758-740-5, SciTePress, pages 131-142. DOI: 10.5220/0013667000003873

in Bibtex Style

@conference{icomesh23,
author={Semuel Sandy},
title={In Silico Virtual Screening Studies Using Molecular Docking of Isoflavonoid Compounds as Potential Antimalarials on the Plasmodium Falciparum Dihydroorotate Dehydrogenase (PfDHODH) Enzyme},
booktitle={Proceedings of the 1st International Conference on Medical Science and Health - Volume 1: ICOMESH},
year={2023},
pages={131-142},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0013667000003873},
isbn={978-989-758-740-5},
}

in EndNote Style

TY - CONF

JO - Proceedings of the 1st International Conference on Medical Science and Health - Volume 1: ICOMESH
TI - In Silico Virtual Screening Studies Using Molecular Docking of Isoflavonoid Compounds as Potential Antimalarials on the Plasmodium Falciparum Dihydroorotate Dehydrogenase (PfDHODH) Enzyme
SN - 978-989-758-740-5
AU - Sandy S.
PY - 2023
SP - 131
EP - 142
DO - 10.5220/0013667000003873
PB - SciTePress